Abstract
The Korringa-Kohn-Rostoker–coherent-potential-approximation (KKR-CPA) and the Korringa-Kohn-Rostoker–Green’s-function (KKR-GF) methods are applied to study the electronic structure of substoichiometric , , , and . The introduction of vacancies in the nonmetal sublattice influences the electronic structure of all these compounds in a similar way: an additional sharp ‘‘vacancy peak’’ appears in the density of states, which, with increasing vacancy concentration, is broadened and shifted to higher energies. The Fermi energy is generally lowered by the introduction of vacancies.
- Received 24 June 1985
DOI:https://doi.org/10.1103/PhysRevB.33.812
©1986 American Physical Society